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root/group/trunk/OOPSE-2.0/src/types/AtomType.cpp
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Comparing trunk/OOPSE-2.0/src/types/AtomType.cpp (file contents):
Revision 2062 by tim, Fri Feb 25 21:22:00 2005 UTC vs.
Revision 2097 by tim, Wed Mar 9 17:30:29 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 50 | Line 50
50   #include "UseTheForce/DarkSide/atype_interface.h"
51   #include "UseTheForce/DarkSide/lj_interface.h"
52   #include "UseTheForce/DarkSide/eam_interface.h"
53 < #include "UseTheForce/DarkSide/charge_interface.h"
53 > #include "UseTheForce/DarkSide/electrostatic_interface.h"
54   namespace oopse {
55    AtomType::AtomType(){
56      
# Line 65 | Line 65 | namespace oopse {
65      atp.is_LennardJones = 0;
66      atp.is_Charge = 0;
67      atp.is_Dipole = 0;
68 +    atp.is_SplitDipole = 0;
69      atp.is_Quadrupole = 0;
70      atp.is_Sticky = 0;
71      atp.is_GayBerne = 0;
# Line 147 | Line 148 | void AtomType::complete() {
148          }
149      }
150  
151 +    if (isElectrostatic()) {
152 +      newElectrostaticType(&atp, &isError);
153 +      if (isError != 0) {
154 +        sprintf( painCave.errMsg,
155 +                 "Fortran rejected newElectrostaticType\n");
156 +        painCave.severity = OOPSE_ERROR;
157 +        painCave.isFatal = 1;
158 +        simError();          
159 +      }
160 +    }
161 +      
162      if (isCharge()) {
163          data = getPropertyByName("Charge");
164          if (data != NULL) {
# Line 154 | Line 166 | void AtomType::complete() {
166  
167              if (doubleData != NULL) {
168                  double charge = doubleData->getData();
169 <                newChargeType(&atp.ident, &charge, &isError);
170 <
169 >                setCharge(&atp.ident, &charge, &isError);
170 >                
171                  if (isError != 0) {
172                      sprintf( painCave.errMsg,
173 <                           "Fortran rejected newChargeType\n");
173 >                           "Fortran rejected setCharge\n");
174                      painCave.severity = OOPSE_ERROR;
175                      painCave.isFatal = 1;
176                      simError();          

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